{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.898727 0.75 ] [ 0 0.101273 0.25 ] [ 0.5 0.398727 0.75 ] [ 0.5 0.601273 0.25 ] [ 0.122037 0.641537 0.105029 ] [ 0.122037 0.358463 0.605029 ] [ 0.877963 0.358463 0.894971 ] [ 0.877963 0.641537 0.394971 ] [ 0.622037 0.141537 0.105029 ] [ 0.622037 0.858463 0.605029 ] [ 0.377963 0.858463 0.894971 ] [ 0.377963 0.141537 0.394971 ] [ 0.298268 0.043701 0.827577 ] [ 0.701732 0.043701 0.672423 ] [ 0.701732 0.956299 0.172423 ] [ 0.298268 0.956299 0.327577 ] [ 0.798268 0.543701 0.827577 ] [ 0.201732 0.543701 0.672423 ] [ 0.201732 0.456299 0.172423 ] [ 0.798268 0.456299 0.327577 ] [ 0.064391 0.778687 0.056822 ] [ 0.064391 0.221313 0.556822 ] [ 0.935609 0.778687 0.443178 ] [ 0.935609 0.221313 0.943178 ] [ 0.564391 0.278687 0.056822 ] [ 0.564391 0.721313 0.556822 ] [ 0.435609 0.278687 0.443178 ] [ 0.435609 0.721313 0.943178 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.7738932317 "source-unit" "angstrom" } "b" { "source-value" 6.81794414732 "source-unit" "angstrom" } "c" { "source-value" 8.74295025543 "source-unit" "angstrom" } "beta" { "source-value" 92.0069634333 "source-unit" "degree" } }